3-[(4-acetylphenyl)amino]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 188484
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: c1(c(cc(cc1)OC)OC)C(=O)C=CNc1ccc(C(=O)C)cc1
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)C=CNc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H19NO4/c1-13(21)14-4-6-15(7-5-14)20-11-10-18(22)17-9-8-16(23-2)12-19(17)24-3/h4-12,20H,1-3H3
• InChIKey: FSMPIABRZRWNES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-acetylphenyl)amino]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-[(4-acetylphenyl)amino]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164244394
• PubChem CID: 904539

CALCULATED PROPERTIES

• Acid pKa: 16.315557
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3733807
• LogD (pH = 7.4): 2.3733807
• Log P: 2.3733807
• Molar Refractivity: 94.4059 cm^3
• Polarizability: 35.164562 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (1:3)
• Classification: Derivatives & analogs of Natural Compounds